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Showing NP-Card for Saccharin, ammonium salt (NP0333915)

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Record Information
Version2.0
Created at2024-09-09 21:14:54 UTC
Updated at2024-09-09 21:14:54 UTC
NP-MRD IDNP0333915
Secondary Accession NumbersNone
Natural Product Identification
Common NameSaccharin, ammonium salt
DescriptionIt is used as a food additive.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333915 (Saccharin, ammonium salt)


  Mrv1652306251823462D          

 12 13  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    2.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    2.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  2  0  0  0  0
M  END
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3D MOL for NP0333915 (Saccharin, ammonium salt)

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3D SDF for NP0333915 (Saccharin, ammonium salt)

  Mrv1652306251823462D          

 12 13  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    2.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    2.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333915

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=NS(=O)(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)

> <INCHI_KEY>
CVHZOJJKTDOEJC-UHFFFAOYSA-N

> <FORMULA>
C7H5NO3S

> <MOLECULAR_WEIGHT>
183.185

> <EXACT_MASS>
182.999013721

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
16.015009457734525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.44881351366666666

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9444174327920112

> <JCHEM_POLAR_SURFACE_AREA>
63.24

> <JCHEM_REFRACTIVITY>
42.39430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2H-1lambda6,2-benzothiazole-1,1,3-trione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0333915 (Saccharin, ammonium salt)
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PDB for NP0333915 (Saccharin, ammonium salt)
HEADER    PROTEIN                                 25-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUN-18         0                                  
HETATM    1  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.220   2.843   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       1.650   0.132   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.430   5.598   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.992   5.131   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0       2.126   4.089   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6    7                                                  
CONECT    6    4    5   12                                                  
CONECT    7    5    8    9                                                  
CONECT    8    7   12                                                       
CONECT    9    7                                                            
CONECT   10   12                                                            
CONECT   11   12                                                            
CONECT   12    6    8   10   11                                             
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0333915 (Saccharin, ammonium salt)
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SMILES for NP0333915 (Saccharin, ammonium salt)
OC1=NS(=O)(=O)C2=CC=CC=C12
Download
INCHI for NP0333915 (Saccharin, ammonium salt)
InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
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View in JSmol
Synonyms
ValueSource
1,1-Dioxo-1,2-benzisothiazol-3(2H)-oneChEBI
1,1-Dioxo-1,2-dihydro-benzo[D]isothiazol-3-oneChEBI
1,2-Benzisothiazol-3(2H)-one 1,1-dioxideChEBI
1,2-Benzisothiazolin-3-one 1,1-dioxideChEBI
1,2-Dihydro-2-ketobenzisosulfonazoleChEBI
1,2-Dihydro-2-ketobenzisosulphonazoleChEBI
2,3-Dihydro-3-oxobenzisosulfonazoleChEBI
2,3-Dihydro-3-oxobenzisosulphonazoleChEBI
3-Hydroxybenzisothiazole-S,S-dioxideChEBI
Anhydro-O-sulfaminebenzoic acidChEBI
Benzo-2-sulphimideChEBI
Benzoic acid sulfimideChEBI
Benzoic sulfimideChEBI
Benzoic sulphimideChEBI
BenzosulfimideChEBI
BenzosulphimideChEBI
Benzoylsulfonic imideChEBI
O-Benzoic sulfimideChEBI
O-BenzosulfimideChEBI
O-SulfobenzimideChEBI
O-Sulfobenzoic acid imideChEBI
SaccharimideChEBI
SaccharineChEBI
SweetaKegg
Anhydro-O-sulfaminebenzoateGenerator
Anhydro-O-sulphaminebenzoateGenerator
Anhydro-O-sulphaminebenzoic acidGenerator
Benzo-2-sulfimideGenerator
Benzoate sulfimideGenerator
Benzoate sulphimideGenerator
Benzoic acid sulphimideGenerator
Benzoylsulphonic imideGenerator
O-Benzoic sulphimideGenerator
O-BenzosulphimideGenerator
O-SulphobenzimideGenerator
O-Sulfobenzoate imideGenerator
O-Sulphobenzoate imideGenerator
O-Sulphobenzoic acid imideGenerator
1, 2-Benzisothiazol-3(2H)-one, 1,1-dioxideHMDB
1, 2-Benzisothiazolin-3-one 1,1-dioxideHMDB
1, 2-Dihydro-2-ketobenzisosulfonazoleHMDB
1,1-Diox-1,2-benzisothiazol-3-oneHMDB
1,1-Dioxide-1,2-benzisothiazol-3(2H)-oneHMDB
1,1-Dioxide-1,2-benzisothiazolin-3-oneHMDB
1,1-Dioxo-1,2-dihydro-1lambda*6*-benzo[D]isothiazol-3-oneHMDB
1,2-Benzisothiazol-3(2H)-one 1,1-dioxide, 9ciHMDB
1,2-Benzisothiazol-3(2H)-one, 1,1-dioxideHMDB
1,2-Benzisothiazolin-3-one, 1,1-dioxideHMDB
1,2-Benzisothiazoline-3-one 1,1-dioxideHMDB
1,2-Benzothiazol-3(2H)-one 1,1-dioxideHMDB
2, 3-Dihydro-3-oxobenzisosulfonazoleHMDB
2,3-Dihydro-1,2-benzoisothiazol-3-one-1,1-dioxideHMDB
2,3-Dihydro-3-oxo-benzisosulfonazoleHMDB
2,3-Dihydroxy-1,2-benzisothiazol-3-one-1,1-dioxideHMDB
2-Sulfobenzoic acid imideHMDB
2-SulfobenzoicimideHMDB
2-Sulphobenzoic imideHMDB
3-Benzisothiazolinone 1, 1-dioxideHMDB
3-Benzisothiazolinone 1,1-dioxideHMDB
3-Hydroxybenzisothiazole S,S-dioxideHMDB
Benzo-2-sulfiideHMDB
Benzo-sulphinideHMDB
BenzosulfinideHMDB
e954HMDB
GarantoseHMDB
GlucidHMDB
GlusideHMDB
GlycophenolHMDB
HermesetasHMDB
Insoluble saccharinHMDB
KandisetHMDB
LSAHMDB
NeosaccharinHMDB
O-Benzoic acid sulfimideHMDB
O-Benzoyl sulfimideHMDB
O-Benzoyl sulphimideHMDB
O-BenzoylsulfimideHMDB
O-Sulfobenzoic imideHMDB
SacarinaHMDB
Saccharin (JP15/nf)HMDB
Saccharin acidHMDB
Saccharin insolubleHMDB
Saccharin, insolubleHMDB
SaccharinolHMDB
SaccharinoseHMDB
SaccharolHMDB
SacharinHMDB
StilalginHMDB
Sucre edulcorHMDB
SucretteHMDB
SyncalHMDB
ZaharinaHMDB
Saccharin sodiumHMDB
Saccharin calciumHMDB
Calcium, saccharinHMDB
Chemical FormulaC7H5NO3S
Average Mass183.1850 Da
Monoisotopic Mass182.99901 Da
IUPAC Name2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
Traditional Name2H-1lambda6,2-benzothiazole-1,1,3-trione
CAS Registry NumberNot Available
SMILES
OC1=NS(=O)(=O)C2=CC=CC=C12
InChI Identifier
InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
InChI KeyCVHZOJJKTDOEJC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzothiazoles  
Sub ClassNot Available
Direct ParentBenzothiazoles  
Alternative Parents
Substituents
  • 1,2-benzothiazole
    • 

  • Benzenoid
    • 

  • Organosulfonic acid or derivatives
    • 

  • Organic sulfonic acid or derivatives
    • 

  • Azacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.02ALOGPS
logP0.45ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)1.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.24 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.39 m³·mol⁻¹ChemAxon
Polarizability16.02 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0029723  
DrugBank IDDB12418  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010214  
KNApSAcK IDNot Available
Chemspider ID4959  
KEGG Compound IDC12283  
BioCyc IDCPD-5581  
BiGG IDNot Available
Wikipedia LinkSaccharin  
METLIN IDNot Available
PubChem Compound5143  
PDB IDLSA  
ChEBI ID32111  
Good Scents IDNot Available
References
General References
  1. Parlee SD, Simon BR, Scheller EL, Alejandro EU, Learman BS, Krishnan V, Bernal-Mizrachi E, MacDougald OA: Administration of saccharin to neonatal mice influences body composition of adult males and reduces body weight of females. Endocrinology. 2014 Apr;155(4):1313-26. doi: 10.1210/en.2013-1995. Epub 2014 Jan  23. [PubMed:24456165  ] 
  2. Logrip ML, Vendruscolo LF, Schlosburg JE, Koob GF, Zorrilla EP: Phosphodiesterase 10A regulates alcohol and saccharin self-administration in rats. Neuropsychopharmacology. 2014 Jun;39(7):1722-31. doi: 10.1038/npp.2014.20. Epub  2014 Jan 29. [PubMed:24549104  ] 
  3. Inui T, Shimura T: Delta-opioid receptor blockade in the ventral pallidum increases perceived palatability and consumption of saccharin solution in rats. Behav Brain Res. 2014 Aug 1;269:20-7. doi: 10.1016/j.bbr.2014.04.005. Epub 2014  Apr 13. [PubMed:24739358  ] 
  4. Fenu S, Espa E, Cadoni C, Di Chiara G: Conditioned saccharin avoidance induced by infusion of amphetamine in the nucleus accumbens shell and morphine in the ventral tegmental area: behavioral and biochemical study. Behav Brain Res. 2014 Aug 1;269:55-60. doi: 10.1016/j.bbr.2014.03.049. Epub 2014  Apr 26. [PubMed:24780866  ] 
  5. Lu J, Boeren S, van Hooijdonk T, Vervoort J, Hettinga K: Effect of the DGAT1 K232A genotype of dairy cows on the milk metabolome and proteome. J Dairy Sci. 2015 May;98(5):3460-9. doi: 10.3168/jds.2014-8872. Epub 2015 Mar 12. [PubMed:25771043  ]